FMO DATABASE

FMODB ID: JLJR9

Calculation Name: 2A67-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A67

Chain ID: A

ChEMBL ID:

UniProt ID: Q82ZG7

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1789264.25552
FMO2-HF: Nuclear repulsion	1723020.73096
FMO2-HF: Total energy	-66243.524559
FMO2-MP2: Total energy	-66437.983518

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.276	-0.492	0.035	-1.938	-1.878	0

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	2	LYS	1	0.971	0.996	2.936	-5.187	-1.904	0.034	-1.743	-1.573
4	A	3	ASN	0	-0.031	-0.023	4.576	-1.110	-1.069	-0.001	-0.010	-0.029
5	A	4	ARG	1	0.842	0.902	3.730	1.828	2.288	0.002	-0.185	-0.276
6	A	5	ALA	0	0.038	0.022	7.786	0.243	0.243	0.000	0.000	0.000
7	A	6	LEU	0	-0.046	-0.008	10.839	-0.117	-0.117	0.000	0.000	0.000
8	A	7	LEU	0	0.009	0.002	12.868	0.060	0.060	0.000	0.000	0.000
9	A	8	LEU	0	-0.034	-0.028	16.020	-0.010	-0.010	0.000	0.000	0.000
10	A	9	ILE	0	0.004	-0.015	18.967	0.018	0.018	0.000	0.000	0.000
11	A	10	ASP	-1	-0.684	-0.838	22.091	-0.094	-0.094	0.000	0.000	0.000
12	A	11	PHE	0	-0.031	0.000	19.788	0.005	0.005	0.000	0.000	0.000
13	A	12	GLN	0	-0.042	-0.047	25.413	0.001	0.001	0.000	0.000	0.000
14	A	13	LYS	1	0.778	0.879	28.993	0.015	0.015	0.000	0.000	0.000
15	A	14	GLY	0	-0.015	0.008	32.124	0.002	0.002	0.000	0.000	0.000
16	A	15	ILE	0	0.011	0.012	29.081	-0.003	-0.003	0.000	0.000	0.000
17	A	16	GLU	-1	-0.873	-0.916	30.915	-0.048	-0.048	0.000	0.000	0.000
18	A	17	SER	0	0.059	0.012	33.451	0.002	0.002	0.000	0.000	0.000
19	A	18	PRO	0	0.044	0.018	37.157	-0.001	-0.001	0.000	0.000	0.000
20	A	19	THR	0	-0.091	-0.045	39.765	-0.001	-0.001	0.000	0.000	0.000
21	A	20	GLN	0	-0.020	-0.001	36.005	-0.003	-0.003	0.000	0.000	0.000
22	A	21	GLN	0	-0.061	-0.040	33.936	0.000	0.000	0.000	0.000	0.000
23	A	22	LEU	0	0.024	0.020	27.763	-0.003	-0.003	0.000	0.000	0.000
24	A	23	TYR	0	0.035	0.004	27.321	0.002	0.002	0.000	0.000	0.000
25	A	24	ARG	1	0.883	0.941	26.841	0.055	0.055	0.000	0.000	0.000
26	A	25	LEU	0	0.084	0.057	25.363	-0.003	-0.003	0.000	0.000	0.000
27	A	26	PRO	0	0.014	-0.001	25.265	-0.002	-0.002	0.000	0.000	0.000
28	A	27	ALA	0	0.040	0.027	23.768	0.003	0.003	0.000	0.000	0.000
29	A	28	VAL	0	-0.010	0.006	20.991	-0.004	-0.004	0.000	0.000	0.000
30	A	29	LEU	0	0.035	0.016	20.338	-0.010	-0.010	0.000	0.000	0.000
31	A	30	ASP	-1	-0.834	-0.898	20.839	-0.025	-0.025	0.000	0.000	0.000
32	A	31	LYS	1	0.832	0.915	15.455	0.093	0.093	0.000	0.000	0.000
33	A	32	VAL	0	0.046	0.018	16.176	-0.014	-0.014	0.000	0.000	0.000
34	A	33	ASN	0	-0.001	-0.019	16.411	-0.015	-0.015	0.000	0.000	0.000
35	A	34	GLN	0	-0.002	0.004	15.190	0.001	0.001	0.000	0.000	0.000
36	A	35	ARG	1	0.775	0.869	7.548	0.384	0.384	0.000	0.000	0.000
37	A	36	ILE	0	0.059	0.028	12.497	0.014	0.014	0.000	0.000	0.000
38	A	37	ALA	0	-0.003	0.004	14.398	0.037	0.037	0.000	0.000	0.000
39	A	38	VAL	0	0.014	0.003	8.545	0.045	0.045	0.000	0.000	0.000
40	A	39	TYR	0	-0.006	-0.021	8.536	0.002	0.002	0.000	0.000	0.000
41	A	40	ARG	1	0.791	0.848	10.910	0.043	0.043	0.000	0.000	0.000
42	A	41	GLN	0	-0.047	-0.020	11.034	0.041	0.041	0.000	0.000	0.000
43	A	42	HIS	0	-0.107	-0.066	5.835	0.336	0.336	0.000	0.000	0.000
44	A	43	HIS	0	-0.050	-0.018	9.225	0.115	0.115	0.000	0.000	0.000
45	A	44	ALA	0	-0.012	0.014	8.448	-0.012	-0.012	0.000	0.000	0.000
46	A	45	PRO	0	0.031	0.005	10.517	-0.060	-0.060	0.000	0.000	0.000
47	A	46	ILE	0	-0.017	-0.005	12.617	-0.078	-0.078	0.000	0.000	0.000
48	A	47	ILE	0	0.006	0.003	15.225	0.025	0.025	0.000	0.000	0.000
49	A	48	PHE	0	0.013	0.007	17.851	-0.026	-0.026	0.000	0.000	0.000
50	A	49	VAL	0	-0.021	-0.020	20.510	0.002	0.002	0.000	0.000	0.000
51	A	50	GLN	0	-0.049	-0.032	23.177	0.003	0.003	0.000	0.000	0.000
52	A	51	HIS	0	-0.030	-0.016	26.934	-0.004	-0.004	0.000	0.000	0.000
53	A	52	GLU	-1	-0.803	-0.876	29.395	-0.036	-0.036	0.000	0.000	0.000
54	A	53	GLU	-1	-0.882	-0.930	32.943	-0.057	-0.057	0.000	0.000	0.000
55	A	54	THR	0	-0.072	-0.075	36.301	0.002	0.002	0.000	0.000	0.000
56	A	55	GLU	-1	-0.867	-0.904	38.115	-0.032	-0.032	0.000	0.000	0.000
57	A	56	LEU	0	-0.058	-0.008	31.574	0.000	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.033	0.015	35.174	-0.001	-0.001	0.000	0.000	0.000
59	A	58	PHE	0	0.034	0.017	31.540	0.002	0.002	0.000	0.000	0.000
60	A	59	GLY	0	-0.020	-0.004	33.725	0.003	0.003	0.000	0.000	0.000
61	A	60	SER	0	-0.035	-0.032	35.085	0.003	0.003	0.000	0.000	0.000
62	A	61	ASP	-1	-0.840	-0.942	35.087	-0.015	-0.015	0.000	0.000	0.000
63	A	62	SER	0	-0.037	-0.023	34.571	-0.002	-0.002	0.000	0.000	0.000
64	A	63	TRP	0	0.054	0.043	29.961	-0.001	-0.001	0.000	0.000	0.000
65	A	64	GLN	0	-0.001	0.013	30.678	-0.003	-0.003	0.000	0.000	0.000
66	A	65	LEU	0	0.026	0.013	24.186	-0.004	-0.004	0.000	0.000	0.000
67	A	66	PHE	0	0.002	-0.008	25.910	0.006	0.006	0.000	0.000	0.000
68	A	67	GLU	-1	-0.795	-0.906	27.009	-0.012	-0.012	0.000	0.000	0.000
69	A	68	LYS	1	0.740	0.869	24.191	0.033	0.033	0.000	0.000	0.000
70	A	69	LEU	0	0.008	0.024	21.302	0.000	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.842	-0.895	20.250	0.025	0.025	0.000	0.000	0.000
72	A	71	THR	0	-0.044	-0.027	20.703	0.008	0.008	0.000	0.000	0.000
73	A	72	GLN	0	-0.030	-0.031	20.729	0.023	0.023	0.000	0.000	0.000
74	A	73	PRO	0	-0.015	-0.017	23.059	-0.007	-0.007	0.000	0.000	0.000
75	A	74	THR	0	-0.033	-0.015	19.862	0.005	0.005	0.000	0.000	0.000
76	A	75	ASP	-1	-0.758	-0.824	18.777	0.030	0.030	0.000	0.000	0.000
77	A	76	PHE	0	-0.002	-0.005	16.264	-0.003	-0.003	0.000	0.000	0.000
78	A	77	PHE	0	0.001	-0.008	20.529	-0.013	-0.013	0.000	0.000	0.000
79	A	78	ILE	0	-0.037	-0.008	21.325	0.002	0.002	0.000	0.000	0.000
80	A	79	ARG	1	0.838	0.895	24.322	0.034	0.034	0.000	0.000	0.000
81	A	80	LYS	1	0.769	0.876	25.159	0.090	0.090	0.000	0.000	0.000
82	A	81	THR	0	0.032	0.019	28.539	0.002	0.002	0.000	0.000	0.000
83	A	82	HIS	0	0.025	0.020	29.133	-0.003	-0.003	0.000	0.000	0.000
84	A	83	ALA	0	0.057	0.020	27.635	-0.002	-0.002	0.000	0.000	0.000
85	A	84	ASN	0	0.028	-0.002	23.943	-0.018	-0.018	0.000	0.000	0.000
86	A	85	ALA	0	0.047	0.016	21.377	0.009	0.009	0.000	0.000	0.000
87	A	86	PHE	0	0.019	0.010	17.461	0.004	0.004	0.000	0.000	0.000
88	A	87	TYR	0	-0.092	-0.044	23.595	0.006	0.006	0.000	0.000	0.000
89	A	88	GLN	0	-0.027	-0.011	27.378	0.006	0.006	0.000	0.000	0.000
90	A	89	THR	0	0.009	0.005	24.061	0.006	0.006	0.000	0.000	0.000
91	A	90	ASN	0	0.055	0.023	23.359	-0.006	-0.006	0.000	0.000	0.000
92	A	91	LEU	0	0.003	0.010	17.892	0.000	0.000	0.000	0.000	0.000
93	A	92	ASN	0	0.027	0.003	19.187	-0.033	-0.033	0.000	0.000	0.000
94	A	93	ASP	-1	-0.860	-0.917	18.978	-0.098	-0.098	0.000	0.000	0.000
95	A	94	LEU	0	-0.001	0.007	17.694	0.008	0.008	0.000	0.000	0.000
96	A	95	LEU	0	-0.018	-0.014	13.993	0.005	0.005	0.000	0.000	0.000
97	A	96	THR	0	-0.031	-0.020	14.694	-0.014	-0.014	0.000	0.000	0.000
98	A	97	GLU	-1	-0.944	-0.955	16.354	0.004	0.004	0.000	0.000	0.000
99	A	98	GLN	0	-0.093	-0.062	13.654	0.051	0.051	0.000	0.000	0.000
100	A	99	ALA	0	-0.026	-0.004	11.987	0.012	0.012	0.000	0.000	0.000
101	A	100	VAL	0	-0.057	-0.025	10.077	-0.059	-0.059	0.000	0.000	0.000
102	A	101	GLN	0	0.012	0.000	8.588	0.063	0.063	0.000	0.000	0.000
103	A	102	THR	0	-0.066	-0.042	5.765	-0.117	-0.117	0.000	0.000	0.000
104	A	103	LEU	0	0.058	0.022	8.738	0.058	0.058	0.000	0.000	0.000
105	A	104	GLU	-1	-0.749	-0.804	8.709	-0.675	-0.675	0.000	0.000	0.000
106	A	105	ILE	0	-0.004	-0.003	11.254	0.080	0.080	0.000	0.000	0.000
107	A	106	ALA	0	-0.001	-0.003	15.057	-0.002	-0.002	0.000	0.000	0.000
108	A	107	GLY	0	0.035	0.005	17.614	0.007	0.007	0.000	0.000	0.000
109	A	108	VAL	0	-0.051	-0.010	21.408	-0.001	-0.001	0.000	0.000	0.000
110	A	109	GLN	0	0.045	0.021	25.065	0.003	0.003	0.000	0.000	0.000
111	A	110	THR	0	0.011	-0.035	23.290	-0.002	-0.002	0.000	0.000	0.000
112	A	111	GLU	-1	-0.771	-0.876	24.644	-0.108	-0.108	0.000	0.000	0.000
113	A	112	PHE	0	-0.004	0.011	27.252	0.001	0.001	0.000	0.000	0.000
114	A	113	CYS	0	-0.002	0.005	25.396	-0.007	-0.007	0.000	0.000	0.000
115	A	114	VAL	0	-0.010	0.029	19.980	-0.013	-0.013	0.000	0.000	0.000
116	A	115	ASP	-1	-0.745	-0.818	21.322	-0.171	-0.171	0.000	0.000	0.000
117	A	116	THR	0	-0.024	-0.032	22.606	-0.010	-0.010	0.000	0.000	0.000
118	A	117	THR	0	0.011	-0.004	19.072	-0.002	-0.002	0.000	0.000	0.000
119	A	118	ILE	0	-0.018	0.000	17.268	-0.023	-0.023	0.000	0.000	0.000
120	A	119	ARG	1	0.815	0.874	18.605	0.134	0.134	0.000	0.000	0.000
121	A	120	MET	0	-0.036	-0.001	21.029	-0.001	-0.001	0.000	0.000	0.000
122	A	121	ALA	0	0.033	0.013	15.888	-0.004	-0.004	0.000	0.000	0.000
123	A	122	HIS	0	-0.006	-0.008	15.763	0.000	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.029	-0.012	17.366	-0.003	-0.003	0.000	0.000	0.000
125	A	124	LEU	0	-0.047	-0.027	18.787	0.014	0.014	0.000	0.000	0.000
126	A	125	GLY	0	-0.002	0.017	16.534	0.006	0.006	0.000	0.000	0.000
127	A	126	TYR	0	-0.004	0.001	13.089	-0.050	-0.050	0.000	0.000	0.000
128	A	127	THR	0	-0.017	-0.006	7.756	0.076	0.076	0.000	0.000	0.000
129	A	128	CYS	0	-0.017	0.008	9.877	-0.098	-0.098	0.000	0.000	0.000
130	A	129	LEU	0	-0.040	-0.030	6.289	-0.057	-0.057	0.000	0.000	0.000
131	A	130	MET	0	0.043	0.036	10.989	0.068	0.068	0.000	0.000	0.000
132	A	131	THR	0	0.013	0.006	11.393	-0.005	-0.005	0.000	0.000	0.000
133	A	132	PRO	0	-0.008	-0.001	13.141	0.032	0.032	0.000	0.000	0.000
134	A	133	LYS	1	0.928	0.960	16.385	0.133	0.133	0.000	0.000	0.000
135	A	134	THR	0	-0.016	-0.018	15.615	0.011	0.011	0.000	0.000	0.000
136	A	135	THR	0	-0.003	-0.010	18.598	0.003	0.003	0.000	0.000	0.000
137	A	136	SER	0	-0.032	-0.034	21.635	0.011	0.011	0.000	0.000	0.000
138	A	137	THR	0	0.001	-0.048	25.393	-0.001	-0.001	0.000	0.000	0.000
139	A	138	LEU	0	0.025	0.026	28.781	0.005	0.005	0.000	0.000	0.000
140	A	139	ASP	-1	-0.850	-0.926	32.592	-0.063	-0.063	0.000	0.000	0.000
141	A	140	ASN	0	0.027	0.014	34.001	0.006	0.006	0.000	0.000	0.000
142	A	141	GLY	0	0.004	0.002	36.478	0.001	0.001	0.000	0.000	0.000
143	A	142	HIS	0	-0.046	-0.018	38.262	0.002	0.002	0.000	0.000	0.000
144	A	143	LEU	0	-0.049	-0.025	32.560	-0.001	-0.001	0.000	0.000	0.000
145	A	144	THR	0	0.018	-0.004	33.648	-0.001	-0.001	0.000	0.000	0.000
146	A	145	ALA	0	0.046	0.003	29.894	-0.005	-0.005	0.000	0.000	0.000
147	A	146	ALA	0	-0.046	-0.018	28.785	-0.007	-0.007	0.000	0.000	0.000
148	A	147	GLN	0	0.054	0.041	28.503	-0.005	-0.005	0.000	0.000	0.000
149	A	148	ILE	0	0.010	0.023	28.102	-0.007	-0.007	0.000	0.000	0.000
150	A	149	ILE	0	-0.004	-0.002	23.395	-0.008	-0.008	0.000	0.000	0.000
151	A	150	GLN	0	-0.057	-0.026	24.456	-0.008	-0.008	0.000	0.000	0.000
152	A	151	HIS	0	-0.037	-0.025	25.496	-0.007	-0.007	0.000	0.000	0.000
153	A	152	HIS	0	-0.028	-0.025	24.276	0.003	0.003	0.000	0.000	0.000
154	A	153	GLU	-1	-0.829	-0.908	20.237	-0.187	-0.187	0.000	0.000	0.000
155	A	154	ALA	0	-0.023	-0.011	20.532	-0.020	-0.020	0.000	0.000	0.000
156	A	155	ILE	0	-0.049	-0.018	22.794	-0.007	-0.007	0.000	0.000	0.000
157	A	156	TRP	0	0.009	-0.014	18.549	-0.014	-0.014	0.000	0.000	0.000
158	A	157	ALA	0	0.017	0.016	17.505	-0.030	-0.030	0.000	0.000	0.000
159	A	158	GLY	0	-0.032	0.004	15.953	0.024	0.024	0.000	0.000	0.000
160	A	159	ARG	1	0.808	0.894	16.942	0.167	0.167	0.000	0.000	0.000
161	A	160	PHE	0	-0.015	-0.017	17.748	0.015	0.015	0.000	0.000	0.000
162	A	161	LEU	0	0.017	0.013	13.760	-0.030	-0.030	0.000	0.000	0.000
163	A	162	THR	0	-0.025	-0.011	10.497	0.050	0.050	0.000	0.000	0.000
164	A	163	PHE	0	-0.003	-0.009	11.506	-0.056	-0.056	0.000	0.000	0.000
165	A	164	LEU	0	-0.056	-0.026	7.275	-0.036	-0.036	0.000	0.000	0.000
166	A	165	SER	0	-0.007	-0.002	10.117	0.088	0.088	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)